1-(diaminomethylidene)-3-[[3-[2-[3-(methoxymethyl)piperidin-1-yl]pyrimidin-5-yl]phenyl]methyl]urea

C20H27N7O2 — CID 118132407

IUPAC1-(diaminomethylidene)-3-[[3-[2-[3-(methoxymethyl)piperidin-1-yl]pyrimidin-5-yl]phenyl]methyl]urea
SMILESCOCC1CCCN(c2ncc(-c3cccc(CNC(=O)N=C(N)N)c3)cn2)C1
InChIInChI=1S/C20H27N7O2/c1-29-13-15-5-3-7-27(12-15)19-23-10-17(11-24-19)16-6-2-4-14(8-16)9-25-20(28)26-18(21)22/h2,4,6,8,10-11,15H,3,5,7,9,12-13H2,1H3,(H5,21,22,25,26,28)
InChIKeyKRXVMVQOUOYWMQ-UHFFFAOYSA-N
MW397.48 g/mol
LogP1.49
Rot. Bonds6

About 1-(diaminomethylidene)-3-[[3-[2-[3-(methoxymethyl)piperidin-1-yl]pyrimidin-5-yl]phenyl]methyl]urea

1-(diaminomethylidene)-3-[[3-[2-[3-(methoxymethyl)piperidin-1-yl]pyrimidin-5-yl]phenyl]methyl]urea (PubChem CID 118132407) has the molecular formula C20H27N7O2 and a molecular weight of 397.48 g/mol. Its IUPAC name is 1-(diaminomethylidene)-3-[[3-[2-[3-(methoxymethyl)piperidin-1-yl]pyrimidin-5-yl]phenyl]methyl]urea.

Molecular Properties

Compound Name1-(diaminomethylidene)-3-[[3-[2-[3-(methoxymethyl)piperidin-1-yl]pyrimidin-5-yl]phenyl]methyl]urea
PubChem CID118132407
Molecular FormulaC20H27N7O2
Molecular Weight397.48 g/mol
Exact Mass397.22
IUPAC Name1-(diaminomethylidene)-3-[[3-[2-[3-(methoxymethyl)piperidin-1-yl]pyrimidin-5-yl]phenyl]methyl]urea
SMILESCOCC1CCCN(c2ncc(-c3cccc(CNC(=O)N=C(N)N)c3)cn2)C1
InChIInChI=1S/C20H27N7O2/c1-29-13-15-5-3-7-27(12-15)19-23-10-17(11-24-19)16-6-2-4-14(8-16)9-25-20(28)26-18(21)22/h2,4,6,8,10-11,15H,3,5,7,9,12-13H2,1H3,(H5,21,22,25,26,28)
InChIKeyKRXVMVQOUOYWMQ-UHFFFAOYSA-N
XLogP1.49
TPSA131.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 1-(diaminomethylidene)-3-[[3-[2-[3-(methoxymethyl)piperidin-1-yl]pyrimidin-5-yl]phenyl]methyl]urea?
The IUPAC name of 1-(diaminomethylidene)-3-[[3-[2-[3-(methoxymethyl)piperidin-1-yl]pyrimidin-5-yl]phenyl]methyl]urea (CID 118132407) is 1-(diaminomethylidene)-3-[[3-[2-[3-(methoxymethyl)piperidin-1-yl]pyrimidin-5-yl]phenyl]methyl]urea.
What is the SMILES notation for 1-(diaminomethylidene)-3-[[3-[2-[3-(methoxymethyl)piperidin-1-yl]pyrimidin-5-yl]phenyl]methyl]urea?
The canonical SMILES for 1-(diaminomethylidene)-3-[[3-[2-[3-(methoxymethyl)piperidin-1-yl]pyrimidin-5-yl]phenyl]methyl]urea is COCC1CCCN(c2ncc(-c3cccc(CNC(=O)N=C(N)N)c3)cn2)C1.
What is the InChIKey of 1-(diaminomethylidene)-3-[[3-[2-[3-(methoxymethyl)piperidin-1-yl]pyrimidin-5-yl]phenyl]methyl]urea?
The InChIKey is KRXVMVQOUOYWMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N7O2/c1-29-13-15-5-3-7-27(12-15)19-23-10-17(11-24-19)16-6-2-4-14(8-16)9-25-20(28)26-18(21)22/h2,4,6,8,10-11,15H,3,5,7,9,12-13H2,1H3,(H5,21,22,25,26,28).
What are the key properties of 1-(diaminomethylidene)-3-[[3-[2-[3-(methoxymethyl)piperidin-1-yl]pyrimidin-5-yl]phenyl]methyl]urea?
1-(diaminomethylidene)-3-[[3-[2-[3-(methoxymethyl)piperidin-1-yl]pyrimidin-5-yl]phenyl]methyl]urea has a molecular weight of 397.48 g/mol, XLogP of 1.49, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(diaminomethylidene)-3-[[3-[2-[3-(methoxymethyl)piperidin-1-yl]pyrimidin-5-yl]phenyl]methyl]urea is sourced from PubChem (CID 118132407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).