N-(3-chloro-2-hydroxypropyl)-6-[[1-[3-(3-methyldiazirin-3-yl)propanoyl]piperidin-4-yl]amino]pyrimidine-4-carboxamide

C18H26ClN7O3 — CID 166672409

IUPACN-(3-chloro-2-hydroxypropyl)-6-[[1-[3-(3-methyldiazirin-3-yl)propanoyl]piperidin-4-yl]amino]pyrimidine-4-carboxamide
SMILESCC1(CCC(=O)N2CCC(Nc3cc(C(=O)NCC(O)CCl)ncn3)CC2)N=N1
InChIInChI=1S/C18H26ClN7O3/c1-18(24-25-18)5-2-16(28)26-6-3-12(4-7-26)23-15-8-14(21-11-22-15)17(29)20-10-13(27)9-19/h8,11-13,27H,2-7,9-10H2,1H3,(H,20,29)(H,21,22,23)
InChIKeyVNAOPIZYHUXMSS-UHFFFAOYSA-N
MW423.91 g/mol
LogP1.17
Rot. Bonds9

About N-(3-chloro-2-hydroxypropyl)-6-[[1-[3-(3-methyldiazirin-3-yl)propanoyl]piperidin-4-yl]amino]pyrimidine-4-carboxamide

N-(3-chloro-2-hydroxypropyl)-6-[[1-[3-(3-methyldiazirin-3-yl)propanoyl]piperidin-4-yl]amino]pyrimidine-4-carboxamide (PubChem CID 166672409) has the molecular formula C18H26ClN7O3 and a molecular weight of 423.91 g/mol. Its IUPAC name is N-(3-chloro-2-hydroxypropyl)-6-[[1-[3-(3-methyldiazirin-3-yl)propanoyl]piperidin-4-yl]amino]pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-2-hydroxypropyl)-6-[[1-[3-(3-methyldiazirin-3-yl)propanoyl]piperidin-4-yl]amino]pyrimidine-4-carboxamide
PubChem CID166672409
Molecular FormulaC18H26ClN7O3
Molecular Weight423.91 g/mol
Exact Mass423.18
IUPAC NameN-(3-chloro-2-hydroxypropyl)-6-[[1-[3-(3-methyldiazirin-3-yl)propanoyl]piperidin-4-yl]amino]pyrimidine-4-carboxamide
SMILESCC1(CCC(=O)N2CCC(Nc3cc(C(=O)NCC(O)CCl)ncn3)CC2)N=N1
InChIInChI=1S/C18H26ClN7O3/c1-18(24-25-18)5-2-16(28)26-6-3-12(4-7-26)23-15-8-14(21-11-22-15)17(29)20-10-13(27)9-19/h8,11-13,27H,2-7,9-10H2,1H3,(H,20,29)(H,21,22,23)
InChIKeyVNAOPIZYHUXMSS-UHFFFAOYSA-N
XLogP1.17
TPSA132.17 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.91
LogP ≤ 51.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-hydroxypropyl)-6-[[1-[3-(3-methyldiazirin-3-yl)propanoyl]piperidin-4-yl]amino]pyrimidine-4-carboxamide?
The IUPAC name of N-(3-chloro-2-hydroxypropyl)-6-[[1-[3-(3-methyldiazirin-3-yl)propanoyl]piperidin-4-yl]amino]pyrimidine-4-carboxamide (CID 166672409) is N-(3-chloro-2-hydroxypropyl)-6-[[1-[3-(3-methyldiazirin-3-yl)propanoyl]piperidin-4-yl]amino]pyrimidine-4-carboxamide.
What is the SMILES notation for N-(3-chloro-2-hydroxypropyl)-6-[[1-[3-(3-methyldiazirin-3-yl)propanoyl]piperidin-4-yl]amino]pyrimidine-4-carboxamide?
The canonical SMILES for N-(3-chloro-2-hydroxypropyl)-6-[[1-[3-(3-methyldiazirin-3-yl)propanoyl]piperidin-4-yl]amino]pyrimidine-4-carboxamide is CC1(CCC(=O)N2CCC(Nc3cc(C(=O)NCC(O)CCl)ncn3)CC2)N=N1.
What is the InChIKey of N-(3-chloro-2-hydroxypropyl)-6-[[1-[3-(3-methyldiazirin-3-yl)propanoyl]piperidin-4-yl]amino]pyrimidine-4-carboxamide?
The InChIKey is VNAOPIZYHUXMSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26ClN7O3/c1-18(24-25-18)5-2-16(28)26-6-3-12(4-7-26)23-15-8-14(21-11-22-15)17(29)20-10-13(27)9-19/h8,11-13,27H,2-7,9-10H2,1H3,(H,20,29)(H,21,22,23).
What are the key properties of N-(3-chloro-2-hydroxypropyl)-6-[[1-[3-(3-methyldiazirin-3-yl)propanoyl]piperidin-4-yl]amino]pyrimidine-4-carboxamide?
N-(3-chloro-2-hydroxypropyl)-6-[[1-[3-(3-methyldiazirin-3-yl)propanoyl]piperidin-4-yl]amino]pyrimidine-4-carboxamide has a molecular weight of 423.91 g/mol, XLogP of 1.17, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2-hydroxypropyl)-6-[[1-[3-(3-methyldiazirin-3-yl)propanoyl]piperidin-4-yl]amino]pyrimidine-4-carboxamide is sourced from PubChem (CID 166672409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).