carbonic acid;2-(5-chloro-6-morpholin-4-yl-3-pyridinyl)guanidine;N-(5-chloro-6-morpholin-4-yl-3-pyridinyl)-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-amine

C31H40Cl2N12O5 — CID 69350523

IUPACcarbonic acid;2-(5-chloro-6-morpholin-4-yl-3-pyridinyl)guanidine;N-(5-chloro-6-morpholin-4-yl-3-pyridinyl)-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-amine
SMILESCc1ncc(-c2ccnc(Nc3cnc(N4CCOCC4)c(Cl)c3)n2)n1C(C)C.NC(N)=Nc1cnc(N2CCOCC2)c(Cl)c1.O=C(O)O
InChIInChI=1S/C20H24ClN7O.C10H14ClN5O.CH2O3/c1-13(2)28-14(3)23-12-18(28)17-4-5-22-20(26-17)25-15-10-16(21)19(24-11-15)27-6-8-29-9-7-27;11-8-5-7(15-10(12)13)6-14-9(8)16-1-3-17-4-2-16;2-1(3)4/h4-5,10-13H,6-9H2,1-3H3,(H,22,25,26);5-6H,1-4H2,(H4,12,13,15);(H2,2,3,4)
InChIKeyMSLNUIDUNYRPBX-UHFFFAOYSA-N
MW731.65 g/mol
LogP4.56
Rot. Bonds7

About carbonic acid;2-(5-chloro-6-morpholin-4-yl-3-pyridinyl)guanidine;N-(5-chloro-6-morpholin-4-yl-3-pyridinyl)-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-amine

carbonic acid;2-(5-chloro-6-morpholin-4-yl-3-pyridinyl)guanidine;N-(5-chloro-6-morpholin-4-yl-3-pyridinyl)-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-amine (PubChem CID 69350523) has the molecular formula C31H40Cl2N12O5 and a molecular weight of 731.65 g/mol. Its IUPAC name is carbonic acid;2-(5-chloro-6-morpholin-4-yl-3-pyridinyl)guanidine;N-(5-chloro-6-morpholin-4-yl-3-pyridinyl)-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-amine.

Molecular Properties

Compound Namecarbonic acid;2-(5-chloro-6-morpholin-4-yl-3-pyridinyl)guanidine;N-(5-chloro-6-morpholin-4-yl-3-pyridinyl)-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-amine
PubChem CID69350523
Molecular FormulaC31H40Cl2N12O5
Molecular Weight731.65 g/mol
Exact Mass730.26
IUPAC Namecarbonic acid;2-(5-chloro-6-morpholin-4-yl-3-pyridinyl)guanidine;N-(5-chloro-6-morpholin-4-yl-3-pyridinyl)-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-amine
SMILESCc1ncc(-c2ccnc(Nc3cnc(N4CCOCC4)c(Cl)c3)n2)n1C(C)C.NC(N)=Nc1cnc(N2CCOCC2)c(Cl)c1.O=C(O)O
InChIInChI=1S/C20H24ClN7O.C10H14ClN5O.CH2O3/c1-13(2)28-14(3)23-12-18(28)17-4-5-22-20(26-17)25-15-10-16(21)19(24-11-15)27-6-8-29-9-7-27;11-8-5-7(15-10(12)13)6-14-9(8)16-1-3-17-4-2-16;2-1(3)4/h4-5,10-13H,6-9H2,1-3H3,(H,22,25,26);5-6H,1-4H2,(H4,12,13,15);(H2,2,3,4)
InChIKeyMSLNUIDUNYRPBX-UHFFFAOYSA-N
XLogP4.56
TPSA228.28 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.65
LogP ≤ 54.56
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of carbonic acid;2-(5-chloro-6-morpholin-4-yl-3-pyridinyl)guanidine;N-(5-chloro-6-morpholin-4-yl-3-pyridinyl)-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-amine?
The IUPAC name of carbonic acid;2-(5-chloro-6-morpholin-4-yl-3-pyridinyl)guanidine;N-(5-chloro-6-morpholin-4-yl-3-pyridinyl)-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-amine (CID 69350523) is carbonic acid;2-(5-chloro-6-morpholin-4-yl-3-pyridinyl)guanidine;N-(5-chloro-6-morpholin-4-yl-3-pyridinyl)-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-amine.
What is the SMILES notation for carbonic acid;2-(5-chloro-6-morpholin-4-yl-3-pyridinyl)guanidine;N-(5-chloro-6-morpholin-4-yl-3-pyridinyl)-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-amine?
The canonical SMILES for carbonic acid;2-(5-chloro-6-morpholin-4-yl-3-pyridinyl)guanidine;N-(5-chloro-6-morpholin-4-yl-3-pyridinyl)-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-amine is Cc1ncc(-c2ccnc(Nc3cnc(N4CCOCC4)c(Cl)c3)n2)n1C(C)C.NC(N)=Nc1cnc(N2CCOCC2)c(Cl)c1.O=C(O)O.
What is the InChIKey of carbonic acid;2-(5-chloro-6-morpholin-4-yl-3-pyridinyl)guanidine;N-(5-chloro-6-morpholin-4-yl-3-pyridinyl)-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-amine?
The InChIKey is MSLNUIDUNYRPBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN7O.C10H14ClN5O.CH2O3/c1-13(2)28-14(3)23-12-18(28)17-4-5-22-20(26-17)25-15-10-16(21)19(24-11-15)27-6-8-29-9-7-27;11-8-5-7(15-10(12)13)6-14-9(8)16-1-3-17-4-2-16;2-1(3)4/h4-5,10-13H,6-9H2,1-3H3,(H,22,25,26);5-6H,1-4H2,(H4,12,13,15);(H2,2,3,4).
What are the key properties of carbonic acid;2-(5-chloro-6-morpholin-4-yl-3-pyridinyl)guanidine;N-(5-chloro-6-morpholin-4-yl-3-pyridinyl)-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-amine?
carbonic acid;2-(5-chloro-6-morpholin-4-yl-3-pyridinyl)guanidine;N-(5-chloro-6-morpholin-4-yl-3-pyridinyl)-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-amine has a molecular weight of 731.65 g/mol, XLogP of 4.56, 7 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for carbonic acid;2-(5-chloro-6-morpholin-4-yl-3-pyridinyl)guanidine;N-(5-chloro-6-morpholin-4-yl-3-pyridinyl)-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-amine is sourced from PubChem (CID 69350523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).