N-(3-chlorophenyl)-4-[2-(2-morpholin-4-ylethylamino)-4-pyridinyl]pyrimidin-2-amine;2-morpholin-4-ylethanamine

C27H37ClN8O2 — CID 19689577

IUPACN-(3-chlorophenyl)-4-[2-(2-morpholin-4-ylethylamino)-4-pyridinyl]pyrimidin-2-amine;2-morpholin-4-ylethanamine
SMILESClc1cccc(Nc2nccc(-c3ccnc(NCCN4CCOCC4)c3)n2)c1.NCCN1CCOCC1
InChIInChI=1S/C21H23ClN6O.C6H14N2O/c22-17-2-1-3-18(15-17)26-21-25-7-5-19(27-21)16-4-6-23-20(14-16)24-8-9-28-10-12-29-13-11-28;7-1-2-8-3-5-9-6-4-8/h1-7,14-15H,8-13H2,(H,23,24)(H,25,26,27);1-7H2
InChIKeyNRAHGFZMOZXOPX-UHFFFAOYSA-N
MW541.10 g/mol
LogP2.96
Rot. Bonds9

About N-(3-chlorophenyl)-4-[2-(2-morpholin-4-ylethylamino)-4-pyridinyl]pyrimidin-2-amine;2-morpholin-4-ylethanamine

N-(3-chlorophenyl)-4-[2-(2-morpholin-4-ylethylamino)-4-pyridinyl]pyrimidin-2-amine;2-morpholin-4-ylethanamine (PubChem CID 19689577) has the molecular formula C27H37ClN8O2 and a molecular weight of 541.10 g/mol. Its IUPAC name is N-(3-chlorophenyl)-4-[2-(2-morpholin-4-ylethylamino)-4-pyridinyl]pyrimidin-2-amine;2-morpholin-4-ylethanamine.

Molecular Properties

Compound NameN-(3-chlorophenyl)-4-[2-(2-morpholin-4-ylethylamino)-4-pyridinyl]pyrimidin-2-amine;2-morpholin-4-ylethanamine
PubChem CID19689577
Molecular FormulaC27H37ClN8O2
Molecular Weight541.10 g/mol
Exact Mass540.27
IUPAC NameN-(3-chlorophenyl)-4-[2-(2-morpholin-4-ylethylamino)-4-pyridinyl]pyrimidin-2-amine;2-morpholin-4-ylethanamine
SMILESClc1cccc(Nc2nccc(-c3ccnc(NCCN4CCOCC4)c3)n2)c1.NCCN1CCOCC1
InChIInChI=1S/C21H23ClN6O.C6H14N2O/c22-17-2-1-3-18(15-17)26-21-25-7-5-19(27-21)16-4-6-23-20(14-16)24-8-9-28-10-12-29-13-11-28;7-1-2-8-3-5-9-6-4-8/h1-7,14-15H,8-13H2,(H,23,24)(H,25,26,27);1-7H2
InChIKeyNRAHGFZMOZXOPX-UHFFFAOYSA-N
XLogP2.96
TPSA113.69 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.10
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-4-[2-(2-morpholin-4-ylethylamino)-4-pyridinyl]pyrimidin-2-amine;2-morpholin-4-ylethanamine?
The IUPAC name of N-(3-chlorophenyl)-4-[2-(2-morpholin-4-ylethylamino)-4-pyridinyl]pyrimidin-2-amine;2-morpholin-4-ylethanamine (CID 19689577) is N-(3-chlorophenyl)-4-[2-(2-morpholin-4-ylethylamino)-4-pyridinyl]pyrimidin-2-amine;2-morpholin-4-ylethanamine.
What is the SMILES notation for N-(3-chlorophenyl)-4-[2-(2-morpholin-4-ylethylamino)-4-pyridinyl]pyrimidin-2-amine;2-morpholin-4-ylethanamine?
The canonical SMILES for N-(3-chlorophenyl)-4-[2-(2-morpholin-4-ylethylamino)-4-pyridinyl]pyrimidin-2-amine;2-morpholin-4-ylethanamine is Clc1cccc(Nc2nccc(-c3ccnc(NCCN4CCOCC4)c3)n2)c1.NCCN1CCOCC1.
What is the InChIKey of N-(3-chlorophenyl)-4-[2-(2-morpholin-4-ylethylamino)-4-pyridinyl]pyrimidin-2-amine;2-morpholin-4-ylethanamine?
The InChIKey is NRAHGFZMOZXOPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN6O.C6H14N2O/c22-17-2-1-3-18(15-17)26-21-25-7-5-19(27-21)16-4-6-23-20(14-16)24-8-9-28-10-12-29-13-11-28;7-1-2-8-3-5-9-6-4-8/h1-7,14-15H,8-13H2,(H,23,24)(H,25,26,27);1-7H2.
What are the key properties of N-(3-chlorophenyl)-4-[2-(2-morpholin-4-ylethylamino)-4-pyridinyl]pyrimidin-2-amine;2-morpholin-4-ylethanamine?
N-(3-chlorophenyl)-4-[2-(2-morpholin-4-ylethylamino)-4-pyridinyl]pyrimidin-2-amine;2-morpholin-4-ylethanamine has a molecular weight of 541.10 g/mol, XLogP of 2.96, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-4-[2-(2-morpholin-4-ylethylamino)-4-pyridinyl]pyrimidin-2-amine;2-morpholin-4-ylethanamine is sourced from PubChem (CID 19689577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).