1-butoxypropan-2-yl 6-amino-5-chloro-2-cyclopropylpyrimidine-4-carboxylate

C15H22ClN3O3 — CID 67419734

IUPAC1-butoxypropan-2-yl 6-amino-5-chloro-2-cyclopropylpyrimidine-4-carboxylate
SMILESCCCCOCC(C)OC(=O)c1nc(C2CC2)nc(N)c1Cl
InChIInChI=1S/C15H22ClN3O3/c1-3-4-7-21-8-9(2)22-15(20)12-11(16)13(17)19-14(18-12)10-5-6-10/h9-10H,3-8H2,1-2H3,(H2,17,18,19)
InChIKeyBJQDYHYTWDPPIV-UHFFFAOYSA-N
MW327.81 g/mol
LogP2.95
Rot. Bonds8

About 1-butoxypropan-2-yl 6-amino-5-chloro-2-cyclopropylpyrimidine-4-carboxylate

1-butoxypropan-2-yl 6-amino-5-chloro-2-cyclopropylpyrimidine-4-carboxylate (PubChem CID 67419734) has the molecular formula C15H22ClN3O3 and a molecular weight of 327.81 g/mol. Its IUPAC name is 1-butoxypropan-2-yl 6-amino-5-chloro-2-cyclopropylpyrimidine-4-carboxylate.

Molecular Properties

Compound Name1-butoxypropan-2-yl 6-amino-5-chloro-2-cyclopropylpyrimidine-4-carboxylate
PubChem CID67419734
Molecular FormulaC15H22ClN3O3
Molecular Weight327.81 g/mol
Exact Mass327.13
IUPAC Name1-butoxypropan-2-yl 6-amino-5-chloro-2-cyclopropylpyrimidine-4-carboxylate
SMILESCCCCOCC(C)OC(=O)c1nc(C2CC2)nc(N)c1Cl
InChIInChI=1S/C15H22ClN3O3/c1-3-4-7-21-8-9(2)22-15(20)12-11(16)13(17)19-14(18-12)10-5-6-10/h9-10H,3-8H2,1-2H3,(H2,17,18,19)
InChIKeyBJQDYHYTWDPPIV-UHFFFAOYSA-N
XLogP2.95
TPSA87.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.81
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-butoxypropan-2-yl 6-amino-5-chloro-2-cyclopropylpyrimidine-4-carboxylate?
The IUPAC name of 1-butoxypropan-2-yl 6-amino-5-chloro-2-cyclopropylpyrimidine-4-carboxylate (CID 67419734) is 1-butoxypropan-2-yl 6-amino-5-chloro-2-cyclopropylpyrimidine-4-carboxylate.
What is the SMILES notation for 1-butoxypropan-2-yl 6-amino-5-chloro-2-cyclopropylpyrimidine-4-carboxylate?
The canonical SMILES for 1-butoxypropan-2-yl 6-amino-5-chloro-2-cyclopropylpyrimidine-4-carboxylate is CCCCOCC(C)OC(=O)c1nc(C2CC2)nc(N)c1Cl.
What is the InChIKey of 1-butoxypropan-2-yl 6-amino-5-chloro-2-cyclopropylpyrimidine-4-carboxylate?
The InChIKey is BJQDYHYTWDPPIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClN3O3/c1-3-4-7-21-8-9(2)22-15(20)12-11(16)13(17)19-14(18-12)10-5-6-10/h9-10H,3-8H2,1-2H3,(H2,17,18,19).
What are the key properties of 1-butoxypropan-2-yl 6-amino-5-chloro-2-cyclopropylpyrimidine-4-carboxylate?
1-butoxypropan-2-yl 6-amino-5-chloro-2-cyclopropylpyrimidine-4-carboxylate has a molecular weight of 327.81 g/mol, XLogP of 2.95, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxypropan-2-yl 6-amino-5-chloro-2-cyclopropylpyrimidine-4-carboxylate is sourced from PubChem (CID 67419734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).